2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine

C21H22FN7O2 — CID 67995336

IUPAC2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
SMILESO=[N+]([O-])c1ccc(NCc2cccnc2)nc1Nc1ccccc1N1CCNC(F)C1
InChIInChI=1S/C21H22FN7O2/c22-19-14-28(11-10-24-19)17-6-2-1-5-16(17)26-21-18(29(30)31)7-8-20(27-21)25-13-15-4-3-9-23-12-15/h1-9,12,19,24H,10-11,13-14H2,(H2,25,26,27)
InChIKeySQFNEMYFCFAWOS-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.45
Rot. Bonds7

About 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine

2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine (PubChem CID 67995336) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
PubChem CID67995336
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
SMILESO=[N+]([O-])c1ccc(NCc2cccnc2)nc1Nc1ccccc1N1CCNC(F)C1
InChIInChI=1S/C21H22FN7O2/c22-19-14-28(11-10-24-19)17-6-2-1-5-16(17)26-21-18(29(30)31)7-8-20(27-21)25-13-15-4-3-9-23-12-15/h1-9,12,19,24H,10-11,13-14H2,(H2,25,26,27)
InChIKeySQFNEMYFCFAWOS-UHFFFAOYSA-N
XLogP3.45
TPSA108.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Nitro-N-phenylpyridin-2-amine
CID 81268
2-Benzylamino-5-nitropyridine
CID 261542
1-(3-Nitropyridin-2-yl)piperazine
CID 3778834
2-{4-[3-(6-Methylpyridin-2-yl)prop-2-ynylidene]piperidin-1-yl}-3-nitropyridine
CID 25183668
3-Nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine
CID 25183673
3-Nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine
CID 86627336
2-[4-[3-(3-Methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
CID 87549991
N,N-dimethyl-N'-(5-nitropyridin-2-yl)benzene-1,4-diamine
CID 3146301
1-(5-Nitropyridin-2-yl)-4-phenylpiperazine
CID 2848979
1-(2-Fluorophenyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 3272115
1-(2-Fluorophenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 3591384
2-Cyclohexylamino-5-nitropyridine
CID 261538

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine?
The IUPAC name of 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine (CID 67995336) is 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine.
What is the SMILES notation for 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine?
The canonical SMILES for 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine is O=[N+]([O-])c1ccc(NCc2cccnc2)nc1Nc1ccccc1N1CCNC(F)C1.
What is the InChIKey of 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine?
The InChIKey is SQFNEMYFCFAWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c22-19-14-28(11-10-24-19)17-6-2-1-5-16(17)26-21-18(29(30)31)7-8-20(27-21)25-13-15-4-3-9-23-12-15/h1-9,12,19,24H,10-11,13-14H2,(H2,25,26,27).
What are the key properties of 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine?
2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine has a molecular weight of 423.45 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine is sourced from PubChem (CID 67995336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).